ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

50906175

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]-(4-propyl-1-piperidyl)methanone [(2S)-3,4-dihydro-2H-1,4-benzoxa…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.40	7.61	-12.51	1	4	0	42	288.391	3	↓ MOL2 SDF SMILES Flexibase

50906177

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]-(4-propyl-1-piperidyl)methanone [(2R)-3,4-dihydro-2H-1,4-benzoxa…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.40	7.63	-12.25	1	4	0	42	288.391	3	↓ MOL2 SDF SMILES Flexibase

19435953

Analogs

36785767
36785769
36785770
36785771
36789257

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]-[(2R,6R)-2,6-dimethyl-1-piperidyl]methanone [(2S)-3,4-dihydro-2H-1,4-benzoxa…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.57	6.67	-12.26	1	4	0	42	274.364	1	↓ MOL2 SDF SMILES Flexibase

19435955

Analogs

36785767
36785769
36785770
36785771
36789257

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]-[(2R,6S)-2,6-dimethyl-1-piperidyl]methanone [(2S)-3,4-dihydro-2H-1,4-benzoxa…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.57	6.34	-13.49	1	4	0	42	274.364	1	↓ MOL2 SDF SMILES Flexibase

19435958

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]-[(2S,6S)-2,6-dimethyl-1-piperidyl]methanone [(2S)-3,4-dihydro-2H-1,4-benzoxa…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.57	6.6	-12.44	1	4	0	42	274.364	1	↓ MOL2 SDF SMILES Flexibase

19438674

Analogs

37010362
37010363

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2S)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]piperidine-4-carboxamide 1-[(2S)-3,4-dihydro-2H-1,4-benzo…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.51	2.25	-24.19	3	6	0	85	289.335	2	↓ MOL2 SDF SMILES Flexibase

19438676

Analogs

37010362
37010363

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2R)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]piperidine-4-carboxamide 1-[(2R)-3,4-dihydro-2H-1,4-benzo…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.51	2.22	-23.84	3	6	0	85	289.335	2	↓ MOL2 SDF SMILES Flexibase

36135470

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]-[(2R)-2-(hydroxymethyl)-1-piperidyl]methanone [(2R)-3,4-dihydro-2H-1,4-benzoxa…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.27	3.81	-11.11	2	5	0	62	276.336	2	↓ MOL2 SDF SMILES Flexibase

36135472

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]-[(2R)-2-(hydroxymethyl)-1-piperidyl]methanone [(2S)-3,4-dihydro-2H-1,4-benzoxa…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.27	3.89	-12.39	2	5	0	62	276.336	2	↓ MOL2 SDF SMILES Flexibase

36135473

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]-[(2S)-2-(hydroxymethyl)-1-piperidyl]methanone [(2R)-3,4-dihydro-2H-1,4-benzoxa…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.27	3.82	-12.28	2	5	0	62	276.336	2	↓ MOL2 SDF SMILES Flexibase

36135475

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]-[(2S)-2-(hydroxymethyl)-1-piperidyl]methanone [(2S)-3,4-dihydro-2H-1,4-benzoxa…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.27	3.93	-11.23	2	5	0	62	276.336	2	↓ MOL2 SDF SMILES Flexibase

37083362

Analogs

19435953
19435955

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]-[(2R)-2-ethyl-1-piperidyl]methanone [(2S)-3,4-dihydro-2H-1,4-benzoxa…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.78	6.68	-11.15	1	4	0	42	274.364	2	↓ MOL2 SDF SMILES Flexibase

37083363

Analogs

19435953
19435955

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]-[(2S)-2-ethyl-1-piperidyl]methanone [(2S)-3,4-dihydro-2H-1,4-benzoxa…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.78	6.65	-11.64	1	4	0	42	274.364	2	↓ MOL2 SDF SMILES Flexibase

37083364

Analogs

19435953
19435955

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]-[(2R)-2-ethyl-1-piperidyl]methanone [(2R)-3,4-dihydro-2H-1,4-benzoxa…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.78	6.65	-11.63	1	4	0	42	274.364	2	↓ MOL2 SDF SMILES Flexibase

37083365

Analogs

19435953
19435955

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]-[(2S)-2-ethyl-1-piperidyl]methanone [(2R)-3,4-dihydro-2H-1,4-benzoxa…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.78	6.68	-11.09	1	4	0	42	274.364	2	↓ MOL2 SDF SMILES Flexibase

62957889

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]-(4-ethyl-4-methyl-1-piperidyl)methanone [(2S)-3,4-dihydro-2H-1,4-benzoxa…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.90	6.96	-12.19	1	4	0	42	288.391	2	↓ MOL2 SDF SMILES Flexibase

62957890

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]-(4-ethyl-4-methyl-1-piperidyl)methanone [(2R)-3,4-dihydro-2H-1,4-benzoxa…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.90	6.96	-12.2	1	4	0	42	288.391	2	↓ MOL2 SDF SMILES Flexibase

40548788

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R)-2-methyl-1-piperidyl]-[(2S)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanone [(2R)-2-methyl-1-piperidyl]-[(2S…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.86	5.45	-13.31	0	6	0	67	338.429	2	↓ MOL2 SDF SMILES Flexibase

40548791

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S)-2-methyl-1-piperidyl]-[(2S)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanone [(2S)-2-methyl-1-piperidyl]-[(2S…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.86	5.41	-13.75	0	6	0	67	338.429	2	↓ MOL2 SDF SMILES Flexibase

40548793

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R)-2-methyl-1-piperidyl]-[(2R)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanone [(2R)-2-methyl-1-piperidyl]-[(2R…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.86	5.53	-13.86	0	6	0	67	338.429	2	↓ MOL2 SDF SMILES Flexibase

40548795

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S)-2-methyl-1-piperidyl]-[(2R)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanone [(2S)-2-methyl-1-piperidyl]-[(2R…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.86	5.51	-13.3	0	6	0	67	338.429	2	↓ MOL2 SDF SMILES Flexibase

67446137

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1,2-dimethylpropyl]-2-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetam N-[(1R)-1,2-dimethylpropyl]-2-[(…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.22	8.86	-17.91	1	6	0	62	373.497	5	↓ MOL2 SDF SMILES Flexibase

67446138

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1,2-dimethylpropyl]-2-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetam N-[(1S)-1,2-dimethylpropyl]-2-[(…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.22	9.18	-18.05	1	6	0	62	373.497	5	↓ MOL2 SDF SMILES Flexibase

37250491

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]-(4-methoxy-1-piperidyl)methanone [(2S)-3,4-dihydro-2H-1,4-benzoxa…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.65	4.63	-14.13	1	5	0	51	276.336	2	↓ MOL2 SDF SMILES Flexibase

37250493

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]-(4-methoxy-1-piperidyl)methanone [(2R)-3,4-dihydro-2H-1,4-benzoxa…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.65	4.62	-13.92	1	5	0	51	276.336	2	↓ MOL2 SDF SMILES Flexibase

37822523

Analogs

19508486
19508488

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]-(4-ethyl-1-piperidyl)methanone [(2S)-3,4-dihydro-2H-1,4-benzoxa…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.84	6.86	-12.49	1	4	0	42	274.364	2	↓ MOL2 SDF SMILES Flexibase

37822524

Analogs

19508486
19508488

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]-(4-ethyl-1-piperidyl)methanone [(2R)-3,4-dihydro-2H-1,4-benzoxa…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.84	6.87	-12.19	1	4	0	42	274.364	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 16643
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 16643 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=16643&filter.purchasability=annotated

Embed Link to Results

<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "ring.id": "16643"        

    });
</script>

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